Computational approaches to asymmetric synthesis

David Balcells, Feliu Maseras

Research output: Contribution to journalArticleResearchpeer-review

92 Citations (Scopus)


Theoretical chemistry has been successfully used as a powerful tool to obtain valuable insight into the mechanism and the origin of enantioselectivity in several asymmetric reactions of high interest. In this Perspective article, the application of QM, MM and QM/MM methods to the rationalization of electronic and steric effects upon enantioselectivity is briefly reviewed, considering some representative contributions of the last three decades. © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique.
Original languageEnglish
Pages (from-to)333-343
JournalNew Journal of Chemistry
Issue number3
Publication statusPublished - 13 Mar 2007


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